4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid

C17H11BrFN3O3 — CID 66673960

IUPAC4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2)c(=O)cc1Nc1ccc(Br)cc1F
InChIInChI=1S/C17H11BrFN3O3/c18-10-6-7-13(12(19)8-10)20-14-9-15(23)22(21-16(14)17(24)25)11-4-2-1-3-5-11/h1-9,20H,(H,24,25)
InChIKeyPQMKRRPACOYTEY-UHFFFAOYSA-N
MW404.20 g/mol
LogP3.58
Rot. Bonds4

About 4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid

4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid (PubChem CID 66673960) has the molecular formula C17H11BrFN3O3 and a molecular weight of 404.20 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid
PubChem CID66673960
Molecular FormulaC17H11BrFN3O3
Molecular Weight404.20 g/mol
Exact Mass403.00
IUPAC Name4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2)c(=O)cc1Nc1ccc(Br)cc1F
InChIInChI=1S/C17H11BrFN3O3/c18-10-6-7-13(12(19)8-10)20-14-9-15(23)22(21-16(14)17(24)25)11-4-2-1-3-5-11/h1-9,20H,(H,24,25)
InChIKeyPQMKRRPACOYTEY-UHFFFAOYSA-N
XLogP3.58
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid (CID 66673960) is 4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid is O=C(O)c1nn(-c2ccccc2)c(=O)cc1Nc1ccc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid?
The InChIKey is PQMKRRPACOYTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN3O3/c18-10-6-7-13(12(19)8-10)20-14-9-15(23)22(21-16(14)17(24)25)11-4-2-1-3-5-11/h1-9,20H,(H,24,25).
What are the key properties of 4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid?
4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid has a molecular weight of 404.20 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-6-oxo-1-phenylpyridazine-3-carboxylic acid is sourced from PubChem (CID 66673960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).